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The ground state potential energy surface for He–F 2 has been generated using the coupled-cluster singles and doubles excitation approach with perturbative treatment of triple excitations [CCSD(T)] and multi-reference configuration interaction (MRCI) methodologies, with augmented correlation consistent quadruple zeta basis set and diffused functions. Both the CCSD(T) and MRCI surfaces are...
Based upon the exact separation of the Dirac–Coulomb Hamiltonian into a spin-free and a spin-dependent part, we present high-level correlated calculations using the spin-free formulation. A newly-implemented large-scale configuration interaction program and the coupled-cluster method are applied to the gold dimer, the ground state of which is determined by electron correlation and scalar relativistic...
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